(S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine

C11H16ClFNO3P — CID 171191766

IUPAC(S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(F)ccc1Cl
InChIInChI=1S/C11H16ClFNO3P/c1-3-16-18(15,17-4-2)11(14)9-7-8(13)5-6-10(9)12/h5-7,11H,3-4,14H2,1-2H3/t11-/m0/s1
InChIKeyDSKINQMNOMOXTJ-NSHDSACASA-N
MW295.68 g/mol
LogP3.70
Rot. Bonds6

About (S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine

(S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine (PubChem CID 171191766) has the molecular formula C11H16ClFNO3P and a molecular weight of 295.68 g/mol. Its IUPAC name is (S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine.

Molecular Properties

Compound Name(S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine
PubChem CID171191766
Molecular FormulaC11H16ClFNO3P
Molecular Weight295.68 g/mol
Exact Mass295.05
IUPAC Name(S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(F)ccc1Cl
InChIInChI=1S/C11H16ClFNO3P/c1-3-16-18(15,17-4-2)11(14)9-7-8(13)5-6-10(9)12/h5-7,11H,3-4,14H2,1-2H3/t11-/m0/s1
InChIKeyDSKINQMNOMOXTJ-NSHDSACASA-N
XLogP3.70
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-diethoxyphosphoryl-(2,5-difluorophenyl)methanamine
CID 171191756
(S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine
CID 171191718
(R)-(5-bromo-2-chlorophenyl)-diethoxyphosphorylmethanamine
CID 171192167
(S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine
CID 171191781
(S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine
CID 171191856
2-[(R)-amino(diethoxyphosphoryl)methyl]-4-fluoro-6-methylphenol
CID 171192202
(S)-diethoxyphosphoryl-(2-fluorophenyl)methanamine
CID 171191639
(R)-(4-chloro-3-methylphenyl)-diethoxyphosphorylmethanamine
CID 171192335
(S)-diethoxyphosphoryl-(2,3-difluorophenyl)methanamine
CID 171191753
(S)-diethoxyphosphoryl-(2-fluoro-5-methoxyphenyl)methanamine
CID 171191866
1-(2-chloro-5-fluorophenyl)-2-ethylbutan-1-amine
CID 105397485
(S)-diethoxyphosphoryl-(2-methoxyphenyl)methanamine
CID 92836108

Frequently Asked Questions

What is the IUPAC name of (S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine?
The IUPAC name of (S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine (CID 171191766) is (S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine.
What is the SMILES notation for (S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine?
The canonical SMILES for (S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine is CCOP(=O)(OCC)[C@H](N)c1cc(F)ccc1Cl.
What is the InChIKey of (S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine?
The InChIKey is DSKINQMNOMOXTJ-NSHDSACASA-N. The full InChI is InChI=1S/C11H16ClFNO3P/c1-3-16-18(15,17-4-2)11(14)9-7-8(13)5-6-10(9)12/h5-7,11H,3-4,14H2,1-2H3/t11-/m0/s1.
What are the key properties of (S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine?
(S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine has a molecular weight of 295.68 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine is sourced from PubChem (CID 171191766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).